3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H31FN4O4 — CID 67334108

IUPAC3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H31FN4O4/c32-23-8-10-24(11-9-23)35-16-14-34(15-17-35)18-21-4-6-22(7-5-21)20-40-28-3-1-2-25-26(28)19-36(31(25)39)27-12-13-29(37)33-30(27)38/h1-11,27H,12-20H2,(H,33,37,38)
InChIKeyVPQDIVZJFLZFOP-UHFFFAOYSA-N
MW542.61 g/mol
LogP3.49
Rot. Bonds7

About 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67334108) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67334108
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC Name3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H31FN4O4/c32-23-8-10-24(11-9-23)35-16-14-34(15-17-35)18-21-4-6-22(7-5-21)20-40-28-3-1-2-25-26(28)19-36(31(25)39)27-12-13-29(37)33-30(27)38/h1-11,27H,12-20H2,(H,33,37,38)
InChIKeyVPQDIVZJFLZFOP-UHFFFAOYSA-N
XLogP3.49
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67334108) is 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VPQDIVZJFLZFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4/c32-23-8-10-24(11-9-23)35-16-14-34(15-17-35)18-21-4-6-22(7-5-21)20-40-28-3-1-2-25-26(28)19-36(31(25)39)27-12-13-29(37)33-30(27)38/h1-11,27H,12-20H2,(H,33,37,38).
What are the key properties of 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 542.61 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67334108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).